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BDBM656648

E3L033170
Internal ID: BDB033170
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB033170/BDB033170.sdf
Basic Properties
Compound ID
E3L033170
Internal ID
BDB033170
Molecular formula
C32H44FN7O5S
Molecular weight
657.813000
Exact mass
657.310867
XLogP
3.5614
TPSA
140.9900
HBA / HBD
10 / 1
Rotatable bonds
12
Heavy atoms / rings
46 / 5
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
QJSXWHXIKUQDSG-FTJBHMTQSA-N
SMILES
CCS(=O)(=O)N[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(CCC#N)C(C)C)C3)OC1
Aliases
BDBM656648 (preferred) BDBM656648 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM656648 medium
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Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656648 Open - 10.7270/Q2CV4P1W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)N[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(CCC#N)C(C)C)C3)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033170/BDB033170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033170/BDB033170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033170/BDB033170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033170/BDB033170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033170/BDB033170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM656648 Ki <1 nM Very high DOI: 10.7270/Q2CV4P1W 1